1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile

C28H32N4O2 — CID 155731257

IUPAC1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile
SMILESC=C/C=C(\N=C\C)c1ncccc1C(=O)N1CCC(C#N)(Cc2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C28H32N4O2/c1-5-8-24(30-6-2)25-23(9-7-16-31-25)26(33)32-17-14-28(20-29,15-18-32)19-21-10-12-22(13-11-21)27(3,4)34/h5-13,16,34H,1,14-15,17-19H2,2-4H3/b24-8-,30-6+
InChIKeyRZKQBZUAJZNACG-MOYFNIKJSA-N
MW456.59 g/mol
LogP4.92
Rot. Bonds7

About 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile

1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile (PubChem CID 155731257) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile
PubChem CID155731257
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile
SMILESC=C/C=C(\N=C\C)c1ncccc1C(=O)N1CCC(C#N)(Cc2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C28H32N4O2/c1-5-8-24(30-6-2)25-23(9-7-16-31-25)26(33)32-17-14-28(20-29,15-18-32)19-21-10-12-22(13-11-21)27(3,4)34/h5-13,16,34H,1,14-15,17-19H2,2-4H3/b24-8-,30-6+
InChIKeyRZKQBZUAJZNACG-MOYFNIKJSA-N
XLogP4.92
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 174105147
CID 174105147
[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-pyridinyl]-[4-[(3-ethynylpyrazol-1-yl)methyl]-4-phosphanylpiperidin-1-yl]methanone
CID 170152700
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
4-[(4-methylphenyl)methyl]-1-(2-pyridin-3-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167602066
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167560608
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343860
CID 174105190
CID 174105190
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid
CID 167704696
4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile
CID 143249150

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile (CID 155731257) is 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile is C=C/C=C(\N=C\C)c1ncccc1C(=O)N1CCC(C#N)(Cc2ccc(C(C)(C)O)cc2)CC1.
What is the InChIKey of 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is RZKQBZUAJZNACG-MOYFNIKJSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-8-24(30-6-2)25-23(9-7-16-31-25)26(33)32-17-14-28(20-29,15-18-32)19-21-10-12-22(13-11-21)27(3,4)34/h5-13,16,34H,1,14-15,17-19H2,2-4H3/b24-8-,30-6+.
What are the key properties of 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile?
1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 456.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]pyridine-3-carbonyl]-4-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 155731257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).